3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-4.5008 -0.8952 0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 -1.8629 0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 0.2614 1.2294 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6355 -1.3575 -0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7208 -1.9565 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 1.3496 -0.5805 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1629 0.8288 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1246 0.2911 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 0.5569 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -0.2496 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2350 1.1038 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 2.6429 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0859 -0.7875 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 2.4556 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 3.2308 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 0.2747 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3180 -1.0670 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1938 -1.5960 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -3.2235 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6339 1.6598 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 0.1093 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6337 -0.4940 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 1.0873 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1604 -1.0603 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9210 0.5385 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8974 3.2056 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 -1.2718 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 2.9121 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0575 4.2774 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 0.6721 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 -2.6296 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 -3.7083 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 -3.3047 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -3.7562 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 10 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-(6-methoxyquinolin-1-ium-1-yl)propane-1-sulfonate
4.2 InChl
InChI=1S/C13H15NO4S/c1-18-12-5-6-13-11(10-12)4-2-7-14(13)8-3-9-19(15,16)17/h2,4-7,10H,3,8-9H2,1H3
4.3 InChlKey
ZVDGOJFPFMINBM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)[N+](=CC=C2)CCCS(=O)(=O)[O-]
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
